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Reconstruction of molecular models of an organosilicon membrane

Authors： ZHANG Tao, JIN Dongliang, WU Nanhua, ZHONG Jing

Units： School of Petrochemical Engineering, Jiangsu Key Laboratory of Green Catalytic Materials and Technology, Changzhou University

KeyWords： organosilicon membrane; molecular dynamics; chemical structure; reactive force field; pore topology

ClassificationCode：O64

year,volume(issue):pagination： 2024,44(5):40-46

Abstract：

?BTESA organosilicon membranes have complex amorphous structures and are widely used in gas separation, organic solvent treatment and energy storage, but there is still a lack of mature molecularlevel characterisation models. In this paper, a molecular model of BTESA organosilicon membrane is constructed on the nanoscale by combining molecular dynamics simulation and reaction force field, and X-ray diffraction, radial distribution function, and pore size distribution are used to probe the chemical structure and pore topology of this molecular model. The results show that the diffraction patterns of the BTESA samples constructed using molecular modelling are consistent with the experimental data and accurately reveal the chemical structure and pore topology of the BTESA organosilicon membrane. The results provide a well-established nanoscale model construction method and pore topology analysis technique for BTESA organosilicon membranes and other organosilicon membranes.

Funds：

常州市科技项目（CZ20220033）

AuthorIntro：

张涛(1999-)，男，江苏淮安人，硕士，研究方向为分子模拟.*通讯作者,E-mail: zjwyz@cczu.edu.cn

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